! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -1.7225476942  -1.4864648663   0.1021221948
O   -0.5812568426  -0.7945649344  -0.8483848100
O   -1.2169353708  -1.5284107675   1.4544354505
O   -1.9749153986  -2.7023911254  -0.6302575915
N    1.6979899971   2.3065329708   0.3909242948
N   -0.3980941231   1.3824005830  -0.1914966267
N   -3.0519263875  -0.5603340281   0.0677486993
N   -0.1963197619   3.5876235714   0.4591976975
C    2.2086897493  -1.3354725953  -0.4498228394
C    2.3180410696  -2.1596109308   0.8359295612
C    1.5606607062   0.0001190415  -0.2305116159
C    2.9434585376  -3.5346026679   0.6292353546
C    2.2787742452   1.1370598395   0.1775501523
C    0.2074600680   0.2359945608  -0.3818814022
C    4.3924781498  -3.4945633947   0.1650629995
C    0.3764992572   2.3931157428   0.2007688134
C    3.7578220602   1.0704210283   0.3750334655
C   -1.4931704320   3.9791997439  -0.0535045865
C   -3.5363899127  -0.1594913836  -1.2499233405
C   -3.2747304408   0.4254926451   1.1211106052
C   -1.4701304788   4.3911735527  -1.5160262337
H    3.2009217612  -1.1808767794  -0.8782468557
H    1.6530731076  -1.9083423093  -1.1948409914
H    1.3208097328  -2.2812616808   1.2630863966
H    2.8982912234  -1.6055098092   1.5809381871
H    2.8856981805  -4.0847672806   1.5717827103
H    2.3431151090  -4.1016595334  -0.0888375004
H    4.4967080876  -3.0583783890  -0.8292467982
H    5.0098924349  -2.9075049423   0.8482121693
H    4.8177067076  -4.4979117951   0.1193922272
H    4.0346674424   0.2777131202   1.0705971851
H    4.1380672607   2.0129245452   0.7603983615
H    4.2665975426   0.8577676965  -0.5671401679
H    0.4608997367   4.3385766296   0.6029831742
H   -2.1955151464   3.1621641268   0.0957567942
H   -1.8477478631   4.8065651292   0.5602722021
H   -3.4056505847  -0.9526624328  -1.9811970394
H   -3.0359432134   0.7429652843  -1.6040930318
H   -4.6026062118   0.0388748832  -1.1700955144
H   -4.3380583583   0.6552687461   1.1195580942
H   -3.0275878687   0.0217151285   2.0973250974
H   -2.7148613102   1.3433474156   0.9543548672
H   -0.7969012154   5.2347396544  -1.6757629192
H   -2.4665648312   4.6941129145  -1.8393418953
H   -1.1449128194   3.5713413635  -2.1576025225
*